GENERAL INFO

Title: 000286821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -802.008763280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5506 -0.0746 2.8747 3.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5346 -114.1935 -104.3000 0.1636 -2.5388 -0.1593

JOB |

Energies

Energy Value Units
SCF Done: -802.008782471 Eh
Zero-point correction 0.276566 Eh
Thermal correction to Energy 0.292121 Eh
Thermal correction to Enthalpy 0.293065 Eh
Thermal correction to Gibbs Free Energy 0.232520 Eh
Sum of electronic and zero-point Energies -801.732216 Eh
Sum of electronic and thermal Energies -801.716662 Eh
Sum of electronic and thermal Enthalpies -801.715718 Eh
Sum of electronic and thermal Free Energies -801.776262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5898 -0.0139 2.8401 3.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9668 -114.1950 -104.5337 -0.0459 1.9722 -0.1209

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